MMsINC Database Search


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MMsINC code: MMs03499968

Type: Neutral
Formula: C₁₃H₁₁N₃O

SMILES:

O(C)c1cc2[nH]c(nc2cc1)-c1ccncc1

InChI:

InChI=1/C13H11N3O/c1-17-10-2-3-11-12(8-10)16-13(15-11)9-4-6-14-7-5-9/h2-8H,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5292 kcal/mol

Physical Properties
Molecular Weight: 225.251 g/mol	logS: -3.28248	SlogP: 2.6335	Reactive groups: 0

Topological Properties
Globularity: 0.00398224	Sterimol/B1: 2.37438	Sterimol/B2: 2.37571	Sterimol/B3: 3.53077
Sterimol/B4: 4.38208	Sterimol/L: 15.3366

Surface and Volume Properties
Accessible surface: 445.153	Positive charged surface: 313.017	Negative charged surface: 132.136	Volume: 218.125
Hydrophobic surface: 384.235	Hydrophilic surface: 60.918

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.